6-chloro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-phenylthiochromen-4-imine

C22H23ClN2S — CID 566802

IUPAC6-chloro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-phenylthiochromen-4-imine
SMILESCN1CCCC1CC/N=c1\cc(-c2ccccc2)sc2ccc(Cl)cc12
InChIInChI=1S/C22H23ClN2S/c1-25-13-5-8-18(25)11-12-24-20-15-22(16-6-3-2-4-7-16)26-21-10-9-17(23)14-19(20)21/h2-4,6-7,9-10,14-15,18H,5,8,11-13H2,1H3/b24-20+
InChIKeyYQSRUUFBYOTMHV-HIXSDJFHSA-N
MW382.96 g/mol
LogP5.61
Rot. Bonds4

About 6-chloro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-phenylthiochromen-4-imine

6-chloro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-phenylthiochromen-4-imine (PubChem CID 566802) has the molecular formula C22H23ClN2S and a molecular weight of 382.96 g/mol. Its IUPAC name is 6-chloro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-phenylthiochromen-4-imine.

Molecular Properties

Compound Name6-chloro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-phenylthiochromen-4-imine
PubChem CID566802
Molecular FormulaC22H23ClN2S
Molecular Weight382.96 g/mol
Exact Mass382.13
IUPAC Name6-chloro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-phenylthiochromen-4-imine
SMILESCN1CCCC1CC/N=c1\cc(-c2ccccc2)sc2ccc(Cl)cc12
InChIInChI=1S/C22H23ClN2S/c1-25-13-5-8-18(25)11-12-24-20-15-22(16-6-3-2-4-7-16)26-21-10-9-17(23)14-19(20)21/h2-4,6-7,9-10,14-15,18H,5,8,11-13H2,1H3/b24-20+
InChIKeyYQSRUUFBYOTMHV-HIXSDJFHSA-N
XLogP5.61
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.96
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-phenylthiochromen-4-imine?
The IUPAC name of 6-chloro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-phenylthiochromen-4-imine (CID 566802) is 6-chloro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-phenylthiochromen-4-imine.
What is the SMILES notation for 6-chloro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-phenylthiochromen-4-imine?
The canonical SMILES for 6-chloro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-phenylthiochromen-4-imine is CN1CCCC1CC/N=c1\cc(-c2ccccc2)sc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-phenylthiochromen-4-imine?
The InChIKey is YQSRUUFBYOTMHV-HIXSDJFHSA-N. The full InChI is InChI=1S/C22H23ClN2S/c1-25-13-5-8-18(25)11-12-24-20-15-22(16-6-3-2-4-7-16)26-21-10-9-17(23)14-19(20)21/h2-4,6-7,9-10,14-15,18H,5,8,11-13H2,1H3/b24-20+.
What are the key properties of 6-chloro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-phenylthiochromen-4-imine?
6-chloro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-phenylthiochromen-4-imine has a molecular weight of 382.96 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-phenylthiochromen-4-imine is sourced from PubChem (CID 566802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).